ethyl 2-[[2-[6-(4-chlorophenyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetyl]amino]benzoate

C22H18ClN5O4 — CID 50843749

IUPACethyl 2-[[2-[6-(4-chlorophenyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Cn1nc2ccc(-c3ccc(Cl)cc3)nn2c1=O
InChIInChI=1S/C22H18ClN5O4/c1-2-32-21(30)16-5-3-4-6-18(16)24-20(29)13-27-22(31)28-19(26-27)12-11-17(25-28)14-7-9-15(23)10-8-14/h3-12H,2,13H2,1H3,(H,24,29)
InChIKeyQQBUZYMQSLLYQE-UHFFFAOYSA-N
MW451.87 g/mol
LogP3.03
Rot. Bonds6

About ethyl 2-[[2-[6-(4-chlorophenyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetyl]amino]benzoate

ethyl 2-[[2-[6-(4-chlorophenyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetyl]amino]benzoate (PubChem CID 50843749) has the molecular formula C22H18ClN5O4 and a molecular weight of 451.87 g/mol. Its IUPAC name is ethyl 2-[[2-[6-(4-chlorophenyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[6-(4-chlorophenyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetyl]amino]benzoate
PubChem CID50843749
Molecular FormulaC22H18ClN5O4
Molecular Weight451.87 g/mol
Exact Mass451.10
IUPAC Nameethyl 2-[[2-[6-(4-chlorophenyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Cn1nc2ccc(-c3ccc(Cl)cc3)nn2c1=O
InChIInChI=1S/C22H18ClN5O4/c1-2-32-21(30)16-5-3-4-6-18(16)24-20(29)13-27-22(31)28-19(26-27)12-11-17(25-28)14-7-9-15(23)10-8-14/h3-12H,2,13H2,1H3,(H,24,29)
InChIKeyQQBUZYMQSLLYQE-UHFFFAOYSA-N
XLogP3.03
TPSA107.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.87
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[2-[6-(4-chlorophenyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 2-[[2-[4-(4-chlorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]benzoate
CID 30935895
6-(4-chlorophenyl)-2-[2-(2-chlorophenyl)-2-oxoethyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 51363329
ethyl 2-[[2-(3-naphthalen-2-yl-6-oxopyridazin-1-yl)acetyl]amino]benzoate
CID 41376478
ethyl 2-[[2-[7-(4-chlorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetyl]amino]benzoate
CID 16906060
ethyl 2-[[2-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetyl]amino]benzoate
CID 40982404
ethyl 2-[[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetyl]amino]benzoate
CID 90542475
6-(4-chlorophenyl)-2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 51363332
ethyl 2-[[2-(6-chloro-4-oxoquinazolin-3-yl)acetyl]amino]benzoate
CID 4612162
2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-(2-methoxyphenyl)acetamide
CID 50785366
ethyl 2-[[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 3913345
ethyl 2-[[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)acetyl]amino]benzoate
CID 121116875
ethyl 2-(4-chloroanilino)benzoate
CID 82535773

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[6-(4-chlorophenyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[6-(4-chlorophenyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetyl]amino]benzoate (CID 50843749) is ethyl 2-[[2-[6-(4-chlorophenyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[6-(4-chlorophenyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[6-(4-chlorophenyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)Cn1nc2ccc(-c3ccc(Cl)cc3)nn2c1=O.
What is the InChIKey of ethyl 2-[[2-[6-(4-chlorophenyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetyl]amino]benzoate?
The InChIKey is QQBUZYMQSLLYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O4/c1-2-32-21(30)16-5-3-4-6-18(16)24-20(29)13-27-22(31)28-19(26-27)12-11-17(25-28)14-7-9-15(23)10-8-14/h3-12H,2,13H2,1H3,(H,24,29).
What are the key properties of ethyl 2-[[2-[6-(4-chlorophenyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetyl]amino]benzoate?
ethyl 2-[[2-[6-(4-chlorophenyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetyl]amino]benzoate has a molecular weight of 451.87 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[6-(4-chlorophenyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetyl]amino]benzoate is sourced from PubChem (CID 50843749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).